ChemSpider 2D Image | N-(2-Chloroethyl)-8-methoxy-N-propyl-1,2,3,4-tetrahydro-2-naphthalenamine | C16H24ClNO

N-(2-Chloroethyl)-8-methoxy-N-propyl-1,2,3,4-tetrahydro-2-naphthalenamine

  • Molecular FormulaC16H24ClNO
  • Average mass281.821 Da
  • Monoisotopic mass281.154633 Da
  • ChemSpider ID159799

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Naphthalenamine, N-(2-chloroethyl)-1,2,3,4-tetrahydro-8-methoxy-N-propyl- [ACD/Index Name]
N-(2-Chlorethyl)-8-methoxy-N-propyl-1,2,3,4-tetrahydro-2-naphthalinamin [German] [ACD/IUPAC Name]
N-(2-Chloroéthyl)-8-méthoxy-N-propyl-1,2,3,4-tétrahydro-2-naphtalénamine [French] [ACD/IUPAC Name]
N-(2-Chloroethyl)-8-methoxy-N-propyl-1,2,3,4-tetrahydro-2-naphthalenamine [ACD/IUPAC Name]
118202-68-9 [RN]
8-Meo-clepat
8-Methoxy-2-(N-2-chloroethyl-N-n-propyl)aminotetralin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 376.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 181.5±27.9 °C
Index of Refraction: 1.541
Molar Refractivity: 81.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 3.57
ACD/KOC (pH 5.5): 17.53
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 181.90
ACD/KOC (pH 7.4): 893.50
Polar Surface Area: 12 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 40.7±5.0 dyne/cm
Molar Volume: 259.3±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-005  (Modified Grain method)
    Subcooled liquid VP: 7.65E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.19
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3171 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.359E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -5.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5380
   Biowin2 (Non-Linear Model)     :   0.1589
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9406  (months      )
   Biowin4 (Primary Survey Model) :   2.9926  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1291
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7410
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0102 Pa (7.65E-005 mm Hg)
  Log Koa (Koawin est  ): 9.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000294 
       Octanol/air (Koa) model:  0.00234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0105 
       Mackay model           :  0.023 
       Octanol/air (Koa) model:  0.158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.4996 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.551E+004
      Log Koc:  4.550 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.900 (BCF = 794.7)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7993  hours   (333 days)
    Half-Life from Model Lake : 8.733E+004  hours   (3639 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.05            2.28         1000       
   Water     10.6            1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  15.9            1.3e+004     0          
     Persistence Time: 1.99e+003 hr

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